tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C28H34FN3O4 — CID 68917328

IUPACtert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCc1c(CC(=O)Nc2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C28H34FN3O4/c1-18-20(17-25(33)30-22-9-7-21(29)8-10-22)6-11-23-24(31-36-26(18)23)12-5-19-13-15-32(16-14-19)27(34)35-28(2,3)4/h6-11,19H,5,12-17H2,1-4H3,(H,30,33)
InChIKeyRQEXWDHERFBZMW-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68917328) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID68917328
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Nametert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCc1c(CC(=O)Nc2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
InChIInChI=1S/C28H34FN3O4/c1-18-20(17-25(33)30-22-9-7-21(29)8-10-22)6-11-23-24(31-36-26(18)23)12-5-19-13-15-32(16-14-19)27(34)35-28(2,3)4/h6-11,19H,5,12-17H2,1-4H3,(H,30,33)
InChIKeyRQEXWDHERFBZMW-UHFFFAOYSA-N
XLogP6.04
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 68917328) is tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is Cc1c(CC(=O)Nc2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.
What is the InChIKey of tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is RQEXWDHERFBZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-18-20(17-25(33)30-22-9-7-21(29)8-10-22)6-11-23-24(31-36-26(18)23)12-5-19-13-15-32(16-14-19)27(34)35-28(2,3)4/h6-11,19H,5,12-17H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[6-[2-(4-fluoroanilino)-2-oxoethyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68917328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).